{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nsites&page=68","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nsites&page=66","results":[{"id":"mp-1200391","created_at":"2022-09-04T14:43:49.634641Z","structure_string":"K16 Nb16 B32 O96\n1.0\n7.435010 0.000000 0.000000\n0.000000 9.361957 0.000000\n0.000000 0.000000 32.336353\nK Nb B O\n16 16 32 96\ndirect\n0.251981 0.750956 0.063501 K\n0.748019 0.250956 0.936499 K\n0.248019 0.750956 0.563501 K\n0.751981 0.250956 0.436499 K\n0.740080 0.263049 0.060238 K\n0.259920 0.763049 0.939762 K\n0.759920 0.263049 0.560238 K\n0.240080 0.763049 0.439762 K\n0.240575 0.753860 0.188516 K\n0.759425 0.253860 0.811484 K\n0.259425 0.753860 0.688516 K\n0.740575 0.253860 0.311484 K\n0.744799 0.263443 0.185973 K\n0.255201 0.763443 0.814027 K\n0.755201 0.263443 0.685973 K\n0.244799 0.763443 0.314027 K\n0.238495 0.362342 0.101014 Nb\n0.761505 0.862342 0.898986 Nb\n0.261505 0.362342 0.601014 Nb\n0.738495 0.862342 0.398986 Nb\n0.211831 0.358537 0.349905 Nb\n0.788169 0.858537 0.650095 Nb\n0.288169 0.358537 0.849905 Nb\n0.711831 0.858537 0.150095 Nb\n0.267967 0.359285 0.476136 Nb\n0.732033 0.859285 0.523864 Nb\n0.232033 0.359285 0.976136 Nb\n0.767967 0.859285 0.023864 Nb\n0.262016 0.360949 0.224931 Nb\n0.737984 0.860949 0.775069 Nb\n0.237984 0.360949 0.724931 Nb\n0.762016 0.860949 0.275069 Nb\n0.422608 0.073372 0.258739 B\n0.577392 0.573372 0.741261 B\n0.077392 0.073372 0.758739 B\n0.922608 0.573372 0.241261 B\n0.112683 0.059102 0.004748 B\n0.887317 0.559102 0.995252 B\n0.387317 0.059102 0.504748 B\n0.612683 0.559102 0.495252 B\n0.092918 0.070535 0.245396 B\n0.907082 0.570535 0.754604 B\n0.407082 0.070535 0.745396 B\n0.592918 0.570535 0.254604 B\n0.085453 0.061852 0.382258 B\n0.914547 0.561852 0.617742 B\n0.414547 0.061852 0.882258 B\n0.585453 0.561852 0.117742 B\n0.039093 0.084019 0.131080 B\n0.960907 0.584019 0.868920 B\n0.460907 0.084019 0.631080 B\n0.539093 0.584019 0.368920 B\n0.443980 0.084618 0.002865 B\n0.556020 0.584618 0.997135 B\n0.056020 0.084618 0.502865 B\n0.943980 0.584618 0.497135 B\n0.417660 0.080629 0.371934 B\n0.582340 0.580629 0.628066 B\n0.082340 0.080629 0.871934 B\n0.917660 0.580629 0.128066 B\n0.367597 0.060609 0.122645 B\n0.632403 0.560609 0.877355 B\n0.132403 0.060609 0.622645 B\n0.867597 0.560609 0.377355 B\n0.436183 0.508399 0.242997 O\n0.563817 0.008399 0.757003 O\n0.063817 0.508399 0.742997 O\n0.936183 0.008399 0.257003 O\n0.484871 0.483409 0.474387 O\n0.515129 0.983409 0.525613 O\n0.015129 0.483409 0.974387 O\n0.984871 0.983409 0.025613 O\n0.458553 0.485215 0.096432 O\n0.541447 0.985215 0.903568 O\n0.041447 0.485215 0.596432 O\n0.958553 0.985215 0.403568 O\n0.008050 0.485875 0.361663 O\n0.991950 0.985875 0.638337 O\n0.491950 0.485875 0.861663 O\n0.508050 0.985875 0.138337 O\n0.409979 0.211577 0.353550 O\n0.590021 0.711577 0.646450 O\n0.090021 0.211577 0.853550 O\n0.909979 0.711577 0.146450 O\n0.254567 0.003030 0.257170 O\n0.745433 0.503030 0.742830 O\n0.245433 0.003030 0.757170 O\n0.754567 0.503030 0.242830 O\n0.036803 0.224036 0.119279 O\n0.963197 0.724036 0.880721 O\n0.463197 0.224036 0.619279 O\n0.536803 0.724036 0.380721 O\n0.447855 0.207924 0.243673 O\n0.552145 0.707924 0.756327 O\n0.052145 0.207924 0.743673 O\n0.947855 0.707924 0.256327 O\n0.239001 0.352547 0.420702 O\n0.760999 0.852547 0.579298 O\n0.260999 0.352547 0.920702 O\n0.739001 0.852547 0.079298 O\n0.061806 0.224659 0.491325 O\n0.938194 0.724659 0.508675 O\n0.438194 0.224659 0.991325 O\n0.561806 0.724659 0.008675 O\n0.424693 0.181241 0.483472 O\n0.575307 0.681241 0.516528 O\n0.075307 0.181241 0.983472 O\n0.924693 0.681241 0.016528 O\n0.196961 0.001635 0.130385 O\n0.803039 0.501635 0.869615 O\n0.303039 0.001635 0.630385 O\n0.696961 0.501635 0.369615 O\n0.183549 0.367304 0.046544 O\n0.816451 0.867304 0.953456 O\n0.316451 0.367304 0.546544 O\n0.683549 0.867304 0.453456 O\n0.386984 0.518786 0.354399 O\n0.613016 0.018786 0.645601 O\n0.113016 0.518786 0.854399 O\n0.886984 0.018786 0.145601 O\n0.186607 0.356220 0.294095 O\n0.813393 0.856220 0.705905 O\n0.313393 0.356220 0.794095 O\n0.686607 0.856220 0.205905 O\n0.045110 0.188136 0.363471 O\n0.954890 0.688136 0.636529 O\n0.454890 0.188136 0.863471 O\n0.545110 0.688136 0.136529 O\n0.058896 0.499669 0.222188 O\n0.941104 0.999669 0.777812 O\n0.441104 0.499669 0.722188 O\n0.558896 0.999669 0.277812 O\n0.260807 0.003190 0.381959 O\n0.739193 0.503190 0.618041 O\n0.239193 0.003190 0.881959 O\n0.760807 0.503190 0.118041 O\n0.091834 0.193636 0.223005 O\n0.908166 0.693636 0.776995 O\n0.408166 0.193636 0.723005 O\n0.591834 0.693636 0.276995 O\n0.318013 0.362316 0.170299 O\n0.681987 0.862316 0.829701 O\n0.181987 0.362316 0.670299 O\n0.818013 0.862316 0.329701 O\n0.391564 0.183346 0.100779 O\n0.608436 0.683346 0.899221 O\n0.108436 0.183346 0.600779 O\n0.891564 0.683346 0.399221 O\n0.080471 0.523399 0.118495 O\n0.919529 0.023399 0.881505 O\n0.419529 0.523399 0.618495 O\n0.580471 0.023399 0.381505 O\n0.287750 0.001304 0.006891 O\n0.712250 0.501304 0.993109 O\n0.212250 0.001304 0.506891 O\n0.787750 0.501304 0.493109 O\n0.605633 0.023770 0.012130 O\n0.394367 0.523770 0.987870 O\n0.894367 0.023770 0.512130 O\n0.105633 0.523770 0.487870 O\n","nsites":160,"nelements":4,"elements":["K","Nb","B","O"],"chemical_system":"B-K-Nb-O","density":2.9465551994259567,"density_atomic":0.07108545481525637,"volume":2250.8120742256374,"volume_molar":8.471691959558974,"formula_full":"K16 Nb16 B32 O96","formula_reduced":"KNb(BO3)2","formula_anonymous":"ABC2D6","energy":-1330.07531834,"energy_per_atom":-8.312970739625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1264.12331834,"band_gap":3.5488,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0314099,"is_theoretical":false,"updated_at":"2021-11-28T01:36:25.082000Z","spacegroup":33},{"id":"mp-1247714","created_at":"2022-09-04T14:39:27.112376Z","structure_string":"Sr4 Ca28 Ti12 Mn20 O96\n1.0\n10.905976 0.000519 -0.002039\n0.000727 15.305632 -0.001505\n-0.002013 -0.001059 10.765868\nSr Ca Ti Mn O\n4 28 12 20 96\ndirect\n0.012931 0.124758 0.498116 Sr\n0.486450 0.375064 0.002129 Sr\n0.235992 0.375741 0.248387 Sr\n0.269256 0.124465 0.253296 Sr\n0.017939 0.124786 0.995152 Ca\n0.022706 0.625163 0.497224 Ca\n0.018654 0.625250 0.995101 Ca\n0.524149 0.124811 0.495799 Ca\n0.524977 0.124932 0.994913 Ca\n0.524073 0.625187 0.495646 Ca\n0.524079 0.625133 0.995267 Ca\n0.480486 0.376610 0.506906 Ca\n0.480869 0.875241 0.004346 Ca\n0.479810 0.873309 0.505939 Ca\n0.976094 0.376271 0.002304 Ca\n0.975497 0.376089 0.505356 Ca\n0.975615 0.873699 0.002493 Ca\n0.976123 0.873874 0.505018 Ca\n0.228876 0.377267 0.743343 Ca\n0.230758 0.874317 0.247410 Ca\n0.229087 0.872722 0.744342 Ca\n0.727452 0.374745 0.247078 Ca\n0.726678 0.375157 0.744419 Ca\n0.726315 0.875164 0.246076 Ca\n0.726367 0.874839 0.744772 Ca\n0.275384 0.124621 0.754693 Ca\n0.274607 0.625338 0.255405 Ca\n0.273398 0.625381 0.751707 Ca\n0.766690 0.124880 0.254142 Ca\n0.768426 0.125058 0.755300 Ca\n0.767909 0.625203 0.254427 Ca\n0.773044 0.624954 0.755659 Ca\n0.997233 0.998124 0.249508 Ti\n0.998686 0.998344 0.751831 Ti\n0.997082 0.500522 0.250650 Ti\n0.251403 0.998803 0.998383 Ti\n0.252304 0.997748 0.502819 Ti\n0.249162 0.501526 0.998017 Ti\n0.249888 0.249684 0.997191 Ti\n0.251710 0.251493 0.504247 Ti\n0.250666 0.750012 0.999295 Ti\n0.995841 0.251230 0.249901 Ti\n0.998317 0.251546 0.751486 Ti\n0.998744 0.750101 0.250363 Ti\n0.000455 0.501775 0.749453 Mn\n0.502734 0.999390 0.252028 Mn\n0.502240 0.999772 0.752002 Mn\n0.502196 0.501560 0.252398 Mn\n0.501443 0.501754 0.748272 Mn\n0.251618 0.502374 0.500709 Mn\n0.748343 0.999228 0.001555 Mn\n0.746741 0.998488 0.501427 Mn\n0.749909 0.500362 0.000577 Mn\n0.749905 0.501094 0.502566 Mn\n0.252196 0.748536 0.498956 Mn\n0.749745 0.249545 0.001964 Mn\n0.746613 0.251123 0.501643 Mn\n0.748479 0.750899 0.000141 Mn\n0.750021 0.749275 0.502355 Mn\n0.000822 0.748455 0.749613 Mn\n0.503881 0.248444 0.252435 Mn\n0.501784 0.249126 0.750196 Mn\n0.500805 0.750692 0.251792 Mn\n0.501857 0.749231 0.750050 Mn\n0.104649 0.267386 0.103767 O\n0.106077 0.269847 0.607513 O\n0.106425 0.770158 0.105543 O\n0.104311 0.770017 0.602636 O\n0.609084 0.266257 0.107483 O\n0.602906 0.269798 0.601454 O\n0.602850 0.770342 0.102504 O\n0.604031 0.770291 0.603189 O\n0.398338 0.233910 0.393885 O\n0.397162 0.229496 0.890137 O\n0.397330 0.728423 0.397403 O\n0.396497 0.730344 0.892283 O\n0.885540 0.235257 0.391854 O\n0.891838 0.232581 0.897957 O\n0.891744 0.730618 0.397210 O\n0.896228 0.729560 0.897328 O\n0.139903 0.236290 0.360077 O\n0.143611 0.231537 0.852930 O\n0.146631 0.729989 0.356173 O\n0.142932 0.729635 0.852669 O\n0.646790 0.229543 0.353940 O\n0.646429 0.230151 0.853214 O\n0.646251 0.729557 0.353026 O\n0.646792 0.729212 0.852508 O\n0.362693 0.263246 0.141295 O\n0.357968 0.267888 0.648580 O\n0.357363 0.769255 0.146885 O\n0.354769 0.769967 0.646793 O\n0.852766 0.269690 0.141668 O\n0.853180 0.268516 0.642163 O\n0.852830 0.769667 0.143215 O\n0.853761 0.770962 0.647303 O\n0.361004 0.487682 0.142671 O\n0.354649 0.481265 0.647173 O\n0.359211 0.980014 0.145537 O\n0.357956 0.980633 0.648311 O\n0.853391 0.480755 0.142921 O\n0.853848 0.479068 0.647317 O\n0.852010 0.979914 0.142000 O\n0.853143 0.981427 0.642103 O\n0.141161 0.012785 0.358716 O\n0.143690 0.017551 0.853572 O\n0.145323 0.520934 0.357878 O\n0.142765 0.521165 0.851979 O\n0.646712 0.020057 0.352768 O\n0.647113 0.020495 0.852435 O\n0.646534 0.520855 0.354216 O\n0.646016 0.520126 0.853327 O\n0.399050 0.016640 0.394612 O\n0.398436 0.019309 0.892910 O\n0.396678 0.520958 0.397068 O\n0.395160 0.520807 0.889553 O\n0.886006 0.014046 0.391669 O\n0.891701 0.017280 0.898075 O\n0.891285 0.520041 0.397344 O\n0.896212 0.520535 0.897283 O\n0.104774 0.482198 0.104445 O\n0.103720 0.480342 0.603202 O\n0.106210 0.980383 0.104799 O\n0.106826 0.979602 0.606956 O\n0.608592 0.484496 0.107920 O\n0.604488 0.480635 0.602138 O\n0.603339 0.979002 0.102180 O\n0.602495 0.979272 0.602437 O\n0.001795 0.376451 0.285338 O\n0.008318 0.378163 0.785962 O\n0.007723 0.873584 0.285469 O\n0.008451 0.871794 0.786099 O\n0.510272 0.375423 0.288915 O\n0.511569 0.375408 0.779889 O\n0.511878 0.874708 0.291316 O\n0.511245 0.874616 0.790567 O\n0.498379 0.123753 0.211112 O\n0.490994 0.124600 0.709905 O\n0.490062 0.626345 0.211812 O\n0.490342 0.625362 0.708879 O\n0.991538 0.124645 0.216088 O\n0.989560 0.124897 0.723907 O\n0.991580 0.625324 0.214108 O\n0.987690 0.625008 0.708969 O\n0.239931 0.124169 0.025783 O\n0.247460 0.124734 0.534605 O\n0.239793 0.625909 0.035133 O\n0.240158 0.625281 0.540409 O\n0.739845 0.124271 0.040298 O\n0.740123 0.124857 0.540386 O\n0.740653 0.625726 0.039411 O\n0.738187 0.625171 0.541446 O\n0.260109 0.378453 0.474533 O\n0.253692 0.375434 0.964057 O\n0.260142 0.871342 0.464093 O\n0.259402 0.874593 0.962299 O\n0.759399 0.376056 0.461664 O\n0.757968 0.375234 0.960637 O\n0.759578 0.873932 0.461236 O\n0.759447 0.874775 0.959615 O\n","nsites":160,"nelements":5,"elements":["Sr","Ca","Ti","Mn","O"],"chemical_system":"Ca-Mn-O-Sr-Ti","density":4.326079113646794,"density_atomic":0.08903384877524499,"volume":1797.069341615236,"volume_molar":6.763877831679673,"formula_full":"Sr4 Ca28 Ti12 Mn20 O96","formula_reduced":"SrCa7Ti3Mn5O24","formula_anonymous":"AB3C5D7E24","energy":-1277.1640192,"energy_per_atom":-7.98227512,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1177.8520192,"band_gap":0.5068000000000001,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":59.9999992,"is_theoretical":true,"updated_at":"2021-11-28T01:34:33.035000Z","spacegroup":1},{"id":"mp-778470","created_at":"2022-09-04T14:45:31.676748Z","structure_string":"Mn64 O96\n1.0\n8.495541 0.000000 0.000000\n0.000000 8.495541 0.000000\n0.000000 0.000000 26.161676\nMn O\n64 96\ndirect\n0.998065 0.248331 0.454025 Mn\n0.990590 0.251585 0.126137 Mn\n0.990143 0.234829 0.791564 Mn\n0.124227 0.867880 0.082750 Mn\n0.132120 0.875773 0.417250 Mn\n0.129362 0.870638 0.750000 Mn\n0.125362 0.125362 0.000000 Mn\n0.125761 0.623092 0.500873 Mn\n0.126595 0.619571 0.163842 Mn\n0.122941 0.620088 0.830575 Mn\n0.123092 0.374239 0.250873 Mn\n0.120088 0.377059 0.580575 Mn\n0.119571 0.373405 0.913842 Mn\n0.265171 0.490143 0.041564 Mn\n0.248415 0.490590 0.376137 Mn\n0.251669 0.498065 0.704025 Mn\n0.248331 0.998065 0.545975 Mn\n0.234829 0.990143 0.208436 Mn\n0.251585 0.990590 0.873863 Mn\n0.380429 0.873405 0.336158 Mn\n0.379912 0.877059 0.669425 Mn\n0.376908 0.874239 0.999127 Mn\n0.373405 0.119571 0.086158 Mn\n0.377059 0.120088 0.419425 Mn\n0.374638 0.625362 0.250000 Mn\n0.374239 0.123092 0.749127 Mn\n0.370638 0.370638 0.500000 Mn\n0.375773 0.367880 0.167250 Mn\n0.367880 0.375773 0.832750 Mn\n0.509410 0.751585 0.123863 Mn\n0.509857 0.734829 0.458436 Mn\n0.501935 0.748331 0.795975 Mn\n0.498065 0.251669 0.295975 Mn\n0.490590 0.248415 0.623863 Mn\n0.490143 0.265171 0.958436 Mn\n0.632120 0.624227 0.332750 Mn\n0.624227 0.632120 0.667250 Mn\n0.629362 0.629362 0.000000 Mn\n0.625761 0.876908 0.249127 Mn\n0.625362 0.374638 0.750000 Mn\n0.626595 0.880429 0.586158 Mn\n0.622941 0.879912 0.919425 Mn\n0.620088 0.122941 0.169425 Mn\n0.623092 0.125761 0.499127 Mn\n0.619571 0.126595 0.836158 Mn\n0.748415 0.009410 0.373863 Mn\n0.765171 0.009857 0.708436 Mn\n0.751669 0.001935 0.045975 Mn\n0.748331 0.501935 0.204025 Mn\n0.734829 0.509857 0.541564 Mn\n0.751585 0.509410 0.876137 Mn\n0.879912 0.622941 0.080575 Mn\n0.880429 0.626595 0.413842 Mn\n0.876908 0.625761 0.750873 Mn\n0.874239 0.376908 0.000873 Mn\n0.877059 0.379912 0.330575 Mn\n0.873405 0.380429 0.663842 Mn\n0.874638 0.874638 0.500000 Mn\n0.870638 0.129362 0.250000 Mn\n0.875773 0.132120 0.582750 Mn\n0.867880 0.124227 0.917250 Mn\n0.009857 0.765171 0.291564 Mn\n0.009410 0.748415 0.626137 Mn\n0.001935 0.751669 0.954025 Mn\n0.114591 0.638583 0.079232 O\n0.114321 0.639037 0.424098 O\n0.115618 0.632527 0.753734 O\n0.106060 0.387237 0.323005 O\n0.102956 0.397445 0.653513 O\n0.118725 0.356300 0.996541 O\n0.143700 0.618725 0.246541 O\n0.112763 0.606060 0.573005 O\n0.102555 0.602956 0.903513 O\n0.138432 0.888962 0.003721 O\n0.156015 0.856255 0.344722 O\n0.156487 0.858384 0.675432 O\n0.096952 0.148757 0.579525 O\n0.094457 0.140886 0.245395 O\n0.096902 0.133370 0.915047 O\n0.143745 0.843985 0.155278 O\n0.111038 0.861568 0.496279 O\n0.141616 0.843513 0.824568 O\n0.133370 0.096902 0.084953 O\n0.148757 0.096952 0.420475 O\n0.140886 0.094457 0.754605 O\n0.132527 0.384382 0.503734 O\n0.139037 0.385679 0.174098 O\n0.138583 0.385409 0.829232 O\n0.360963 0.885679 0.075902 O\n0.361417 0.885409 0.420768 O\n0.367473 0.884382 0.746266 O\n0.366630 0.596902 0.165047 O\n0.359114 0.594457 0.495395 O\n0.351243 0.596952 0.829525 O\n0.356255 0.343985 0.094722 O\n0.358384 0.343513 0.425432 O\n0.388962 0.361568 0.753721 O\n0.405543 0.640886 0.004605 O\n0.403098 0.633370 0.334953 O\n0.403048 0.648757 0.670475 O\n0.361568 0.388962 0.246279 O\n0.343513 0.358384 0.574568 O\n0.343985 0.356255 0.905278 O\n0.397445 0.102956 0.346487 O\n0.387237 0.106060 0.676995 O\n0.356300 0.118725 0.003459 O\n0.381275 0.856300 0.253459 O\n0.393940 0.887237 0.926995 O\n0.397044 0.897445 0.596487 O\n0.384382 0.132527 0.496266 O\n0.385409 0.138583 0.170768 O\n0.385679 0.139037 0.825902 O\n0.614321 0.860963 0.325902 O\n0.614591 0.861417 0.670768 O\n0.615618 0.867473 0.996266 O\n0.602956 0.102555 0.096487 O\n0.606060 0.112763 0.426995 O\n0.618725 0.143700 0.753459 O\n0.643700 0.881275 0.503459 O\n0.612763 0.893940 0.176995 O\n0.602555 0.897044 0.846487 O\n0.656487 0.641616 0.074568 O\n0.656015 0.643745 0.405278 O\n0.638432 0.611038 0.746279 O\n0.596952 0.351243 0.170475 O\n0.594457 0.359114 0.504605 O\n0.596902 0.366630 0.834953 O\n0.611038 0.638432 0.253721 O\n0.643745 0.656015 0.594722 O\n0.641616 0.656487 0.925432 O\n0.648757 0.403048 0.329525 O\n0.633370 0.403098 0.665047 O\n0.640886 0.405543 0.995395 O\n0.632527 0.115618 0.246266 O\n0.639037 0.114321 0.575902 O\n0.638583 0.114591 0.920768 O\n0.861417 0.614591 0.329232 O\n0.860963 0.614321 0.674098 O\n0.867473 0.615618 0.003734 O\n0.859114 0.905543 0.254605 O\n0.866630 0.903098 0.584953 O\n0.851243 0.903048 0.920475 O\n0.856255 0.156015 0.655278 O\n0.858384 0.156487 0.324568 O\n0.888962 0.138432 0.996279 O\n0.903048 0.851243 0.079525 O\n0.903098 0.866630 0.415047 O\n0.905543 0.859114 0.745395 O\n0.843513 0.141616 0.175432 O\n0.861568 0.111038 0.503721 O\n0.843985 0.143745 0.844722 O\n0.887237 0.393940 0.073005 O\n0.897445 0.397044 0.403513 O\n0.856300 0.381275 0.746541 O\n0.881275 0.643700 0.496541 O\n0.897044 0.602555 0.153513 O\n0.893940 0.612763 0.823005 O\n0.884382 0.367473 0.253734 O\n0.885409 0.361417 0.579232 O\n0.885679 0.360963 0.924098 O\n","nsites":160,"nelements":2,"elements":["Mn","O"],"chemical_system":"Mn-O","density":4.442862197149812,"density_atomic":0.08473685467648083,"volume":1888.1984776384302,"volume_molar":7.106873134472712,"formula_full":"Mn64 O96","formula_reduced":"Mn2O3","formula_anonymous":"A2B3","energy":-1370.9841826799998,"energy_per_atom":-8.56865114175,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1198.28018268,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":255.9967776,"is_theoretical":true,"updated_at":"2021-11-28T01:37:04.790000Z","spacegroup":92},{"id":"mp-680717","created_at":"2022-09-04T14:41:09.351082Z","structure_string":"Tm16 B48 O96\n1.0\n7.398097 0.000000 0.000000\n0.000000 12.219733 0.000000\n0.000000 0.000000 15.898558\nTm B O\n16 48 96\ndirect\n0.750000 0.764994 0.628675 Tm\n0.750000 0.010191 0.120628 Tm\n0.750000 0.435525 0.326966 Tm\n0.750000 0.489809 0.620628 Tm\n0.250000 0.264994 0.871325 Tm\n0.750000 0.064475 0.826966 Tm\n0.250000 0.564475 0.673034 Tm\n0.250000 0.235006 0.371325 Tm\n0.250000 0.935525 0.173034 Tm\n0.250000 0.989809 0.879372 Tm\n0.250000 0.510191 0.379372 Tm\n0.750000 0.411699 0.951466 Tm\n0.750000 0.088301 0.451466 Tm\n0.250000 0.911699 0.548534 Tm\n0.250000 0.588301 0.048534 Tm\n0.750000 0.735006 0.128675 Tm\n0.568756 0.128154 0.258662 B\n0.059175 0.823463 0.033109 B\n0.929725 0.685516 0.782407 B\n0.568756 0.371846 0.758662 B\n0.931244 0.371846 0.758662 B\n0.423483 0.142226 0.109554 B\n0.576517 0.642226 0.390446 B\n0.426556 0.345827 0.055880 B\n0.559175 0.323463 0.466891 B\n0.923483 0.857774 0.890446 B\n0.578349 0.482813 0.151909 B\n0.921651 0.017187 0.651909 B\n0.421651 0.517187 0.848091 B\n0.068756 0.628154 0.241338 B\n0.070275 0.185516 0.717593 B\n0.940825 0.323463 0.466891 B\n0.573444 0.845827 0.444120 B\n0.070275 0.314484 0.217593 B\n0.429725 0.185516 0.717593 B\n0.078349 0.517187 0.848091 B\n0.926556 0.845827 0.444120 B\n0.931244 0.128154 0.258662 B\n0.923483 0.642226 0.390446 B\n0.440825 0.823463 0.033109 B\n0.573444 0.654173 0.944120 B\n0.431244 0.871846 0.741338 B\n0.078349 0.982813 0.348091 B\n0.076517 0.357774 0.609554 B\n0.559175 0.176537 0.966891 B\n0.426556 0.154173 0.555880 B\n0.926556 0.654173 0.944120 B\n0.423483 0.357774 0.609554 B\n0.570275 0.685516 0.782407 B\n0.576517 0.857774 0.890446 B\n0.570275 0.814484 0.282407 B\n0.059175 0.676537 0.533109 B\n0.076517 0.142226 0.109554 B\n0.073444 0.345827 0.055880 B\n0.421651 0.982813 0.348091 B\n0.578349 0.017187 0.651909 B\n0.440825 0.676537 0.533109 B\n0.431244 0.628154 0.241338 B\n0.429725 0.314484 0.217593 B\n0.929725 0.814484 0.282407 B\n0.940825 0.176537 0.966891 B\n0.073444 0.154173 0.555880 B\n0.921651 0.482813 0.151909 B\n0.068756 0.871846 0.741338 B\n0.024653 0.210055 0.476534 O\n0.061423 0.930848 0.431635 O\n0.975347 0.710055 0.023466 O\n0.561423 0.069152 0.568365 O\n0.566180 0.121473 0.047930 O\n0.250000 0.639398 0.276080 O\n0.567543 0.063677 0.336735 O\n0.750000 0.642740 0.755068 O\n0.438577 0.569152 0.931635 O\n0.750000 0.600210 0.952038 O\n0.543946 0.879523 0.097194 O\n0.475347 0.210055 0.476534 O\n0.750000 0.139398 0.223920 O\n0.750000 0.603396 0.422224 O\n0.034418 0.076120 0.185626 O\n0.433820 0.878527 0.952070 O\n0.432507 0.601390 0.781898 O\n0.567543 0.436323 0.836735 O\n0.750000 0.303657 0.432464 O\n0.567493 0.398610 0.218102 O\n0.938577 0.430848 0.068365 O\n0.250000 0.803657 0.067536 O\n0.567493 0.101390 0.718102 O\n0.925878 0.764829 0.371452 O\n0.074122 0.264829 0.128548 O\n0.250000 0.396604 0.577776 O\n0.750000 0.542845 0.158064 O\n0.522540 0.770384 0.722361 O\n0.534418 0.923880 0.814374 O\n0.250000 0.357260 0.244932 O\n0.750000 0.896604 0.922224 O\n0.543946 0.620477 0.597194 O\n0.965582 0.923880 0.814374 O\n0.574122 0.735171 0.871452 O\n0.250000 0.042845 0.341936 O\n0.066180 0.621473 0.452070 O\n0.938577 0.069152 0.568365 O\n0.465582 0.076120 0.185626 O\n0.066180 0.878527 0.952070 O\n0.425878 0.235171 0.628548 O\n0.456054 0.379523 0.402806 O\n0.566180 0.378527 0.547930 O\n0.956054 0.879523 0.097194 O\n0.061423 0.569152 0.931635 O\n0.933820 0.121473 0.047930 O\n0.022540 0.270384 0.777639 O\n0.977460 0.729616 0.222361 O\n0.750000 0.857260 0.255068 O\n0.067493 0.601390 0.781898 O\n0.750000 0.899790 0.452038 O\n0.250000 0.100210 0.547962 O\n0.250000 0.399790 0.047962 O\n0.034418 0.423880 0.685626 O\n0.977460 0.770384 0.722361 O\n0.433820 0.621473 0.452070 O\n0.432457 0.936323 0.663265 O\n0.932507 0.398610 0.218102 O\n0.250000 0.696343 0.567536 O\n0.475347 0.289945 0.976534 O\n0.022540 0.229616 0.277639 O\n0.933820 0.378527 0.547930 O\n0.561423 0.430848 0.068365 O\n0.477460 0.229616 0.277639 O\n0.250000 0.142740 0.744932 O\n0.250000 0.103396 0.077776 O\n0.024653 0.289945 0.976534 O\n0.067543 0.563677 0.163265 O\n0.438577 0.930848 0.431635 O\n0.043946 0.120477 0.902806 O\n0.465582 0.423880 0.685626 O\n0.750000 0.196343 0.932464 O\n0.524653 0.789945 0.523466 O\n0.425878 0.264829 0.128548 O\n0.975347 0.789945 0.523466 O\n0.534418 0.576120 0.314374 O\n0.574122 0.764829 0.371452 O\n0.432507 0.898610 0.281898 O\n0.067543 0.936323 0.663265 O\n0.250000 0.860602 0.776080 O\n0.456054 0.120477 0.902806 O\n0.750000 0.360602 0.723920 O\n0.750000 0.957155 0.658064 O\n0.250000 0.457155 0.841936 O\n0.043946 0.379523 0.402806 O\n0.074122 0.235171 0.628548 O\n0.925878 0.735171 0.871452 O\n0.956054 0.620477 0.597194 O\n0.432457 0.563677 0.163265 O\n0.932507 0.101390 0.718102 O\n0.477460 0.270384 0.777639 O\n0.067493 0.898610 0.281898 O\n0.965582 0.576120 0.314374 O\n0.524653 0.710055 0.023466 O\n0.932457 0.063677 0.336735 O\n0.522540 0.729616 0.222361 O\n0.932457 0.436323 0.836735 O\n","nsites":160,"nelements":3,"elements":["Tm","B","O"],"chemical_system":"B-O-Tm","density":5.496894819583244,"density_atomic":0.11132187411191577,"volume":1437.2736829703963,"volume_molar":5.4096652684320885,"formula_full":"Tm16 B48 O96","formula_reduced":"Tm(BO2)3","formula_anonymous":"AB3C6","energy":-1379.73136861,"energy_per_atom":-8.6233210538125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1313.77936861,"band_gap":5.6683,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0043465,"is_theoretical":false,"updated_at":"2021-11-28T01:35:16.351000Z","spacegroup":62},{"id":"mp-15126","created_at":"2022-09-04T14:46:54.927834Z","structure_string":"Cs16 Mn8 Si40 O96\n1.0\n-13.902242 -0.000000 0.000000\n0.000000 0.000000 -14.012652\n0.000000 -14.014982 0.000000\nCs Mn Si O\n16 8 40 96\ndirect\n0.373397 0.649251 0.864112 Cs\n0.873397 0.350749 0.635888 Cs\n0.626603 0.850749 0.364112 Cs\n0.126603 0.149251 0.135888 Cs\n0.626603 0.350749 0.135888 Cs\n0.126603 0.649251 0.364112 Cs\n0.373397 0.149251 0.635888 Cs\n0.873397 0.850749 0.864112 Cs\n0.122913 0.888020 0.609652 Cs\n0.622913 0.111980 0.890348 Cs\n0.877087 0.611980 0.109652 Cs\n0.377087 0.388020 0.390348 Cs\n0.877087 0.111980 0.390348 Cs\n0.377087 0.888020 0.109652 Cs\n0.122913 0.388020 0.890348 Cs\n0.622913 0.611980 0.609652 Cs\n0.121361 0.433418 0.164086 Mn\n0.621361 0.566582 0.335914 Mn\n0.878639 0.066582 0.664086 Mn\n0.378639 0.933418 0.835914 Mn\n0.878639 0.566582 0.835914 Mn\n0.378639 0.433418 0.664086 Mn\n0.121361 0.933418 0.335914 Mn\n0.621361 0.066582 0.164086 Mn\n0.372174 0.099846 0.332331 Si\n0.872174 0.900154 0.167669 Si\n0.627826 0.400154 0.832331 Si\n0.127826 0.599846 0.667669 Si\n0.627826 0.900154 0.667669 Si\n0.127826 0.099846 0.832331 Si\n0.372174 0.599846 0.167669 Si\n0.872174 0.400154 0.332331 Si\n0.912244 0.136026 0.886876 Si\n0.412244 0.863974 0.613124 Si\n0.087756 0.363974 0.386876 Si\n0.587756 0.636026 0.113124 Si\n0.087756 0.863974 0.113124 Si\n0.587756 0.136026 0.386876 Si\n0.912244 0.636026 0.613124 Si\n0.412244 0.363974 0.886876 Si\n0.847302 0.608194 0.403403 Si\n0.347302 0.391806 0.096597 Si\n0.152698 0.891806 0.903403 Si\n0.652698 0.108194 0.596597 Si\n0.152698 0.391806 0.596597 Si\n0.652698 0.608194 0.903403 Si\n0.847302 0.108194 0.096597 Si\n0.347302 0.891806 0.403403 Si\n0.594976 0.318346 0.628755 Si\n0.094976 0.681654 0.871245 Si\n0.405024 0.181654 0.128755 Si\n0.905024 0.818346 0.371245 Si\n0.405024 0.681654 0.371245 Si\n0.905024 0.318346 0.128755 Si\n0.594976 0.818346 0.871245 Si\n0.094976 0.181654 0.628755 Si\n0.668206 0.849142 0.078622 Si\n0.168206 0.150858 0.421378 Si\n0.331794 0.650858 0.578622 Si\n0.831794 0.349142 0.921378 Si\n0.331794 0.150858 0.921378 Si\n0.831794 0.849142 0.578622 Si\n0.668206 0.349142 0.421378 Si\n0.168206 0.650858 0.078622 Si\n0.030146 0.652420 0.628999 O\n0.530146 0.347580 0.871001 O\n0.969854 0.847580 0.128999 O\n0.469854 0.152420 0.371001 O\n0.969854 0.347580 0.371001 O\n0.469854 0.652420 0.128999 O\n0.030146 0.152420 0.871001 O\n0.530146 0.847580 0.628999 O\n0.403114 0.909879 0.505461 O\n0.903114 0.090121 0.994539 O\n0.596886 0.590121 0.005461 O\n0.096887 0.409879 0.494539 O\n0.596886 0.090121 0.494539 O\n0.096887 0.909879 0.005461 O\n0.403114 0.409879 0.994539 O\n0.903114 0.590121 0.505461 O\n0.119018 0.983231 0.834757 O\n0.619018 0.016769 0.665243 O\n0.880982 0.516769 0.334757 O\n0.380982 0.483231 0.165243 O\n0.880982 0.016769 0.165243 O\n0.380982 0.983231 0.334757 O\n0.119018 0.483231 0.665243 O\n0.619018 0.516769 0.834757 O\n0.766209 0.120307 0.586281 O\n0.266209 0.879693 0.913719 O\n0.233791 0.379693 0.086281 O\n0.733791 0.620307 0.413719 O\n0.233791 0.879693 0.413719 O\n0.733791 0.120307 0.086281 O\n0.766209 0.620307 0.913719 O\n0.266209 0.379693 0.586281 O\n0.850849 0.869020 0.278307 O\n0.350849 0.130980 0.221693 O\n0.149151 0.630980 0.778307 O\n0.649151 0.369020 0.721693 O\n0.149151 0.130980 0.721693 O\n0.649151 0.869020 0.778307 O\n0.850849 0.369020 0.221693 O\n0.350849 0.630980 0.278307 O\n0.137894 0.258145 0.385725 O\n0.637894 0.741855 0.114275 O\n0.862106 0.241855 0.885725 O\n0.362106 0.758145 0.614275 O\n0.862106 0.741855 0.614275 O\n0.362106 0.258145 0.885725 O\n0.137894 0.758145 0.114275 O\n0.637894 0.241855 0.385725 O\n0.512878 0.148905 0.111061 O\n0.012878 0.851095 0.388939 O\n0.487122 0.351095 0.611062 O\n0.987122 0.648905 0.888938 O\n0.487122 0.851095 0.888938 O\n0.987122 0.148905 0.611062 O\n0.512878 0.648905 0.388939 O\n0.012878 0.351095 0.111061 O\n0.833884 0.350047 0.039730 O\n0.333884 0.649953 0.460270 O\n0.166116 0.149953 0.539730 O\n0.666116 0.850047 0.960270 O\n0.166116 0.649953 0.960270 O\n0.666116 0.350047 0.539730 O\n0.833884 0.850047 0.460270 O\n0.333884 0.149953 0.039730 O\n0.601793 0.425540 0.368682 O\n0.101793 0.574460 0.131318 O\n0.398207 0.074460 0.868682 O\n0.898207 0.925540 0.631318 O\n0.398207 0.574460 0.631318 O\n0.898207 0.425540 0.868682 O\n0.601793 0.925540 0.131318 O\n0.101793 0.074460 0.368682 O\n0.284798 0.637607 0.099706 O\n0.784798 0.362393 0.400294 O\n0.715202 0.862393 0.599706 O\n0.215202 0.137607 0.900294 O\n0.715202 0.362393 0.900294 O\n0.215202 0.637607 0.599706 O\n0.284798 0.137607 0.400294 O\n0.784798 0.862393 0.099706 O\n0.363419 0.431148 0.809005 O\n0.863419 0.568852 0.690995 O\n0.636581 0.068852 0.309005 O\n0.136581 0.931148 0.190995 O\n0.636581 0.568852 0.190995 O\n0.136581 0.431148 0.309005 O\n0.363419 0.931148 0.690995 O\n0.863419 0.068852 0.809005 O\n0.601451 0.701697 0.851684 O\n0.101451 0.298303 0.648316 O\n0.398549 0.798303 0.351684 O\n0.898549 0.201697 0.148316 O\n0.398549 0.298303 0.148316 O\n0.898549 0.701697 0.351684 O\n0.601451 0.201697 0.648316 O\n0.101451 0.798303 0.851684 O\n","nsites":160,"nelements":4,"elements":["Cs","Mn","Si","O"],"chemical_system":"Cs-Mn-O-Si","density":3.178096568751881,"density_atomic":0.058603325026929394,"volume":2730.2205109774372,"volume_molar":10.27610763934078,"formula_full":"Cs16 Mn8 Si40 O96","formula_reduced":"Cs2MnSi5O12","formula_anonymous":"AB2C5D12","energy":-1263.55478547,"energy_per_atom":-7.8972174091875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1184.25878547,"band_gap":2.4585,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":40.0000039,"is_theoretical":false,"updated_at":"2021-11-28T01:37:45.269000Z","spacegroup":61},{"id":"mp-1205011","created_at":"2022-09-04T14:46:32.866327Z","structure_string":"Sr8 H48 Cl16 O88\n1.0\n13.723215 0.000000 0.000000\n0.000000 9.325179 0.000000\n0.000000 7.725294 14.949036\nSr H Cl O\n8 48 16 88\ndirect\n0.239380 0.016902 0.661023 Sr\n0.260620 0.016902 0.161023 Sr\n0.760620 0.983098 0.338977 Sr\n0.739380 0.983098 0.838977 Sr\n0.261800 0.508420 0.664688 Sr\n0.238200 0.508420 0.164688 Sr\n0.738200 0.491580 0.335312 Sr\n0.761800 0.491580 0.835312 Sr\n0.051915 0.498486 0.590987 H\n0.448085 0.498486 0.090987 H\n0.948085 0.501514 0.409013 H\n0.551915 0.501514 0.909013 H\n0.119573 0.480943 0.520939 H\n0.380427 0.480943 0.020939 H\n0.880427 0.519057 0.479061 H\n0.619573 0.519057 0.979061 H\n0.444552 0.936524 0.602614 H\n0.055448 0.936524 0.102614 H\n0.555448 0.063476 0.397386 H\n0.944552 0.063476 0.897386 H\n0.386269 0.040509 0.514518 H\n0.113731 0.040509 0.014518 H\n0.613731 0.959491 0.485482 H\n0.886269 0.959491 0.985482 H\n0.121972 0.208122 0.731474 H\n0.378028 0.208122 0.231474 H\n0.878028 0.791878 0.268526 H\n0.621972 0.791878 0.768526 H\n0.208644 0.145192 0.799700 H\n0.291356 0.145192 0.299700 H\n0.791356 0.854808 0.200300 H\n0.708644 0.854808 0.700300 H\n0.098226 0.822877 0.593684 H\n0.401774 0.822877 0.093684 H\n0.901774 0.177123 0.406316 H\n0.598226 0.177123 0.906316 H\n0.183997 0.872944 0.525190 H\n0.316003 0.872944 0.025190 H\n0.816003 0.127056 0.474810 H\n0.683997 0.127056 0.974810 H\n0.264417 0.658348 0.798303 H\n0.235583 0.658348 0.298303 H\n0.735583 0.341652 0.201697 H\n0.764417 0.341652 0.701697 H\n0.366606 0.702296 0.752989 H\n0.133394 0.702296 0.252989 H\n0.633394 0.297704 0.247011 H\n0.866606 0.297704 0.747011 H\n0.350362 0.366809 0.534043 H\n0.149638 0.366809 0.034043 H\n0.649638 0.633191 0.465957 H\n0.850362 0.633191 0.965957 H\n0.411071 0.269737 0.619133 H\n0.088929 0.269737 0.119133 H\n0.588929 0.730263 0.380867 H\n0.911071 0.730263 0.880867 H\n0.053026 0.413567 0.845813 Cl\n0.446974 0.413567 0.345813 Cl\n0.946974 0.586433 0.154187 Cl\n0.553026 0.586433 0.654187 Cl\n0.131937 0.287198 0.417447 Cl\n0.368063 0.287198 0.917447 Cl\n0.868063 0.712802 0.582553 Cl\n0.631937 0.712802 0.082553 Cl\n0.460384 0.903620 0.821063 Cl\n0.039616 0.903620 0.321063 Cl\n0.539616 0.096380 0.178937 Cl\n0.960384 0.096380 0.678937 Cl\n0.338386 0.817299 0.418170 Cl\n0.161614 0.817299 0.918170 Cl\n0.661614 0.182701 0.581830 Cl\n0.838386 0.182701 0.081830 Cl\n0.119054 0.476720 0.580081 O\n0.380946 0.476720 0.080081 O\n0.880946 0.523280 0.419919 O\n0.619054 0.523280 0.919919 O\n0.186322 0.817056 0.833451 O\n0.313678 0.817056 0.333451 O\n0.813678 0.182944 0.166549 O\n0.686322 0.182944 0.666549 O\n0.379711 0.977031 0.579249 O\n0.120289 0.977031 0.079249 O\n0.620289 0.022969 0.420751 O\n0.879711 0.022969 0.920751 O\n0.186924 0.318476 0.336757 O\n0.313076 0.318476 0.836757 O\n0.813076 0.681524 0.663243 O\n0.686924 0.681524 0.163243 O\n0.389945 0.025401 0.764036 O\n0.110055 0.025401 0.264036 O\n0.610055 0.974599 0.235964 O\n0.889945 0.974599 0.735964 O\n0.193819 0.200561 0.735330 O\n0.306181 0.200561 0.235330 O\n0.806181 0.799439 0.264670 O\n0.693819 0.799439 0.764670 O\n0.169389 0.827077 0.589494 O\n0.330611 0.827077 0.089494 O\n0.830611 0.172923 0.410506 O\n0.669389 0.172923 0.910506 O\n0.296768 0.701782 0.740034 O\n0.203232 0.701782 0.240034 O\n0.703232 0.298218 0.259966 O\n0.796768 0.298218 0.759966 O\n0.344438 0.306053 0.599357 O\n0.155562 0.306053 0.099357 O\n0.655562 0.693947 0.400643 O\n0.844438 0.693947 0.900643 O\n0.199360 0.219888 0.493681 O\n0.300640 0.219888 0.993681 O\n0.800640 0.780112 0.506319 O\n0.699360 0.780112 0.006319 O\n0.104681 0.499258 0.760085 O\n0.395319 0.499258 0.260085 O\n0.895319 0.500742 0.239915 O\n0.604681 0.500742 0.739915 O\n0.304416 0.665480 0.491762 O\n0.195584 0.665480 0.991762 O\n0.695584 0.334520 0.508238 O\n0.804416 0.334520 0.008238 O\n0.949083 0.450612 0.828225 O\n0.550917 0.450612 0.328225 O\n0.050917 0.549388 0.171775 O\n0.449083 0.549388 0.671775 O\n0.287615 0.952049 0.422685 O\n0.212385 0.952049 0.922685 O\n0.712385 0.047951 0.577315 O\n0.787615 0.047951 0.077315 O\n0.418996 0.802074 0.907689 O\n0.081004 0.802074 0.407689 O\n0.581004 0.197926 0.092311 O\n0.918996 0.197926 0.592311 O\n0.093585 0.440494 0.409641 O\n0.406415 0.440494 0.909641 O\n0.906415 0.559506 0.590359 O\n0.593585 0.559506 0.090359 O\n0.547622 0.985248 0.829789 O\n0.952378 0.985248 0.329789 O\n0.452378 0.014752 0.170211 O\n0.047622 0.014752 0.670211 O\n0.487875 0.804931 0.776133 O\n0.012125 0.804931 0.276133 O\n0.512125 0.195069 0.223867 O\n0.987875 0.195069 0.723867 O\n0.067629 0.240311 0.881409 O\n0.432371 0.240311 0.381409 O\n0.932371 0.759689 0.118591 O\n0.567629 0.759689 0.618591 O\n0.053591 0.174762 0.430546 O\n0.446409 0.174762 0.930546 O\n0.946409 0.825238 0.569454 O\n0.553591 0.825238 0.069454 O\n0.442580 0.833762 0.423856 O\n0.057420 0.833762 0.923856 O\n0.557420 0.166238 0.576144 O\n0.942580 0.166238 0.076144 O\n0.088290 0.469729 0.907894 O\n0.411710 0.469729 0.407894 O\n0.911710 0.530271 0.092106 O\n0.588290 0.530271 0.592106 O\n","nsites":160,"nelements":4,"elements":["Sr","H","Cl","O"],"chemical_system":"Cl-H-O-Sr","density":2.364914624906901,"density_atomic":0.08363609562154714,"volume":1913.0496086761282,"volume_molar":7.200408765194101,"formula_full":"Sr8 H48 Cl16 O88","formula_reduced":"SrH6Cl2O11","formula_anonymous":"AB2C6D11","energy":-828.98463621,"energy_per_atom":-5.181153976312499,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-768.52863621,"band_gap":5.314500000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:37:30.335000Z","spacegroup":14},{"id":"mp-24776","created_at":"2022-09-04T14:40:31.927916Z","structure_string":"Fe4 H72 N12 O72\n1.0\n14.205810 0.000000 0.000000\n0.000000 9.678851 0.000000\n-1.154689 0.000000 10.839385\nFe H N O\n4 72 12 72\ndirect\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.175902 0.974519 0.609081 H\n0.824098 0.474519 0.890919 H\n0.824098 0.025481 0.390919 H\n0.175902 0.525481 0.109081 H\n0.181781 0.085719 0.505907 H\n0.818219 0.585719 0.994093 H\n0.818219 0.914281 0.494093 H\n0.181781 0.414281 0.005907 H\n0.510306 0.429180 0.621989 H\n0.489694 0.929180 0.878011 H\n0.489694 0.570820 0.378011 H\n0.510306 0.070820 0.121989 H\n0.399137 0.431654 0.578502 H\n0.600863 0.931654 0.921498 H\n0.600863 0.568346 0.421498 H\n0.399137 0.068346 0.078502 H\n0.029107 0.110192 0.610297 H\n0.970893 0.610192 0.889703 H\n0.970893 0.889808 0.389703 H\n0.029107 0.389808 0.110297 H\n0.922134 0.073619 0.567442 H\n0.077866 0.573619 0.932558 H\n0.077866 0.926381 0.432558 H\n0.922134 0.426381 0.067442 H\n0.407665 0.424848 0.187170 H\n0.592335 0.924848 0.312830 H\n0.592335 0.575152 0.812830 H\n0.407665 0.075152 0.687170 H\n0.441501 0.291709 0.113368 H\n0.558499 0.791709 0.386632 H\n0.558499 0.708291 0.886632 H\n0.441501 0.208291 0.613368 H\n0.644218 0.351446 0.076539 H\n0.355782 0.851446 0.423461 H\n0.355782 0.648554 0.923461 H\n0.644218 0.148554 0.576539 H\n0.612666 0.315901 0.928636 H\n0.387334 0.815901 0.571364 H\n0.387334 0.684099 0.071364 H\n0.612666 0.184099 0.428636 H\n0.362509 0.379537 0.876824 H\n0.637491 0.879537 0.623176 H\n0.637491 0.620463 0.123176 H\n0.362509 0.120463 0.376824 H\n0.438366 0.407601 0.774317 H\n0.561634 0.907601 0.725683 H\n0.561634 0.592399 0.225683 H\n0.438366 0.092399 0.274317 H\n0.864490 0.426184 0.627756 H\n0.135510 0.926184 0.872244 H\n0.135510 0.573816 0.372244 H\n0.864490 0.073816 0.127756 H\n0.940701 0.297279 0.620080 H\n0.059299 0.797279 0.879920 H\n0.059299 0.702721 0.379920 H\n0.940701 0.202721 0.120080 H\n0.142867 0.347849 0.572964 H\n0.857133 0.847849 0.927036 H\n0.857133 0.652151 0.427036 H\n0.142867 0.152151 0.072964 H\n0.104229 0.305360 0.427392 H\n0.895771 0.805360 0.072608 H\n0.895771 0.694640 0.572608 H\n0.104229 0.194640 0.927392 H\n0.870557 0.357112 0.366761 H\n0.129443 0.857112 0.133239 H\n0.129443 0.642888 0.633239 H\n0.870557 0.142888 0.866761 H\n0.949156 0.410278 0.275869 H\n0.050844 0.910278 0.224131 H\n0.050844 0.589722 0.724131 H\n0.949156 0.089722 0.775869 H\n0.689472 0.507194 0.622451 N\n0.310528 0.007194 0.877549 N\n0.310528 0.492806 0.377549 N\n0.689472 0.992806 0.122451 N\n0.714886 0.215379 0.783478 N\n0.285114 0.715379 0.716522 N\n0.285114 0.784621 0.216522 N\n0.714886 0.284621 0.283478 N\n0.199501 0.312858 0.792417 N\n0.800499 0.812858 0.707583 N\n0.800499 0.687142 0.207583 N\n0.199501 0.187142 0.292417 N\n0.136827 0.027297 0.546092 O\n0.863173 0.527297 0.953908 O\n0.863173 0.972703 0.453908 O\n0.136827 0.472703 0.046092 O\n0.449703 0.382948 0.633327 O\n0.550297 0.882948 0.866673 O\n0.550297 0.617052 0.366673 O\n0.449703 0.117052 0.133327 O\n0.963713 0.127912 0.630002 O\n0.036287 0.627912 0.869998 O\n0.036287 0.872088 0.369998 O\n0.963713 0.372088 0.130002 O\n0.692680 0.493443 0.508226 O\n0.307320 0.993443 0.991774 O\n0.307320 0.506557 0.491774 O\n0.692680 0.006557 0.008226 O\n0.610804 0.537603 0.663421 O\n0.389196 0.037603 0.836579 O\n0.389196 0.462397 0.336579 O\n0.610804 0.962397 0.163421 O\n0.763427 0.491590 0.696486 O\n0.236573 0.991590 0.803514 O\n0.236573 0.508410 0.303514 O\n0.763427 0.008410 0.196486 O\n0.735955 0.157721 0.685710 O\n0.264045 0.657721 0.814290 O\n0.264045 0.842279 0.314290 O\n0.735955 0.342279 0.185710 O\n0.779144 0.241283 0.870817 O\n0.220856 0.741283 0.629183 O\n0.220856 0.758717 0.129183 O\n0.779144 0.258717 0.370817 O\n0.629921 0.248407 0.794260 O\n0.370079 0.748407 0.705740 O\n0.370079 0.751593 0.205740 O\n0.629921 0.251593 0.294260 O\n0.231153 0.338817 0.691530 O\n0.768847 0.838817 0.808470 O\n0.768847 0.661183 0.308470 O\n0.231153 0.161183 0.191530 O\n0.252942 0.327792 0.894213 O\n0.747058 0.827792 0.605787 O\n0.747058 0.672208 0.105787 O\n0.252942 0.172208 0.394213 O\n0.115278 0.272126 0.796161 O\n0.884722 0.772126 0.703839 O\n0.884722 0.727874 0.203839 O\n0.115278 0.227874 0.296161 O\n0.422407 0.391665 0.104648 O\n0.577593 0.891665 0.395352 O\n0.577593 0.608335 0.895352 O\n0.422407 0.108335 0.604648 O\n0.590684 0.351225 0.007995 O\n0.409316 0.851225 0.492005 O\n0.409316 0.648775 0.992005 O\n0.590684 0.148775 0.507995 O\n0.429077 0.408235 0.865745 O\n0.570923 0.908235 0.634255 O\n0.570923 0.591765 0.134255 O\n0.429077 0.091765 0.365745 O\n0.931371 0.400972 0.618986 O\n0.068629 0.900972 0.881014 O\n0.068629 0.599028 0.381014 O\n0.931371 0.099028 0.118986 O\n0.088222 0.348998 0.506532 O\n0.911778 0.848998 0.993468 O\n0.911778 0.651002 0.493468 O\n0.088222 0.151002 0.006532 O\n0.927833 0.417919 0.361121 O\n0.072167 0.917919 0.138879 O\n0.072167 0.582081 0.638879 O\n0.927833 0.082081 0.861121 O\n","nsites":160,"nelements":4,"elements":["Fe","H","N","O"],"chemical_system":"Fe-H-N-O","density":1.800499550763932,"density_atomic":0.10735580543612876,"volume":1490.3711946457508,"volume_molar":5.609515699253794,"formula_full":"Fe4 H72 N12 O72","formula_reduced":"FeH18(NO6)3","formula_anonymous":"AB3C18D18","energy":-920.6531221,"energy_per_atom":-5.754082013125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-862.1651221,"band_gap":2.8406,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":20.1658566,"is_theoretical":false,"updated_at":"2021-11-28T01:34:52.958000Z","spacegroup":14},{"id":"mp-849805","created_at":"2022-09-04T14:46:10.892198Z","structure_string":"B48 H84 C16 S8 I4\n1.0\n14.101530 0.000000 0.000000\n0.000000 9.832462 0.000000\n0.000000 5.522135 12.554002\nB H C S I\n48 84 16 8 4\ndirect\n0.811349 0.314015 0.732269 B\n0.118203 0.647322 0.384792 B\n0.069772 0.749002 0.256733 B\n0.237385 0.708952 0.379115 B\n0.156978 0.866538 0.171349 B\n0.262619 0.841716 0.248274 B\n0.043570 0.804398 0.361070 B\n0.149009 0.780238 0.438037 B\n0.067171 0.940460 0.228766 B\n0.238720 0.900432 0.352947 B\n0.311349 0.685985 0.767731 B\n0.188134 0.998612 0.223991 B\n0.618911 0.042560 0.159886 B\n0.381797 0.647322 0.884792 B\n0.118911 0.957440 0.340114 B\n0.688134 0.001388 0.276009 B\n0.430228 0.749002 0.756733 B\n0.738720 0.099568 0.147053 B\n0.262615 0.708952 0.879115 B\n0.567171 0.059540 0.271234 B\n0.343022 0.866538 0.671349 B\n0.649009 0.219762 0.061963 B\n0.237381 0.841716 0.748274 B\n0.543570 0.195602 0.138930 B\n0.456430 0.804398 0.861070 B\n0.762619 0.158284 0.251726 B\n0.350991 0.780238 0.938037 B\n0.656978 0.133462 0.328651 B\n0.432829 0.940460 0.728766 B\n0.737385 0.291048 0.120885 B\n0.261280 0.900432 0.852947 B\n0.569772 0.250998 0.243267 B\n0.311866 0.998612 0.723991 B\n0.881089 0.042560 0.659886 B\n0.618203 0.352678 0.115208 B\n0.381089 0.957440 0.840114 B\n0.811866 0.001388 0.776009 B\n0.688651 0.314015 0.232269 B\n0.761280 0.099568 0.647053 B\n0.932829 0.059540 0.771234 B\n0.850991 0.219762 0.561963 B\n0.956430 0.195602 0.638930 B\n0.737381 0.158284 0.751726 B\n0.843022 0.133462 0.828651 B\n0.762615 0.291048 0.620885 B\n0.930228 0.250998 0.743267 B\n0.881797 0.352678 0.615208 B\n0.188651 0.685985 0.267731 B\n0.842808 0.104507 0.922121 H\n0.071495 0.100843 0.919666 H\n0.267600 0.169104 0.901973 H\n0.368950 0.291801 0.721084 H\n0.993790 0.188659 0.981810 H\n0.114640 0.246596 0.957692 H\n0.350318 0.246891 0.966658 H\n0.906991 0.476403 0.559868 H\n0.646769 0.246660 0.968797 H\n0.115908 0.444084 0.643209 H\n0.450731 0.364965 0.789035 H\n0.184894 0.397580 0.761394 H\n0.788737 0.411545 0.758605 H\n0.505201 0.738205 0.282778 H\n0.855883 0.747958 0.278502 H\n0.340509 0.852711 0.210828 H\n0.288737 0.588455 0.741395 H\n0.966919 0.794086 0.400562 H\n0.684894 0.602420 0.738606 H\n0.950731 0.635035 0.710965 H\n0.615908 0.555916 0.856791 H\n0.146769 0.753340 0.531203 H\n0.406991 0.523597 0.940132 H\n0.850318 0.753109 0.533342 H\n0.614640 0.753404 0.542308 H\n0.711396 0.876842 0.332012 H\n0.319399 0.053575 0.027920 H\n0.493790 0.811341 0.518190 H\n0.798010 0.045808 0.111200 H\n0.005990 0.021752 0.176648 H\n0.868950 0.708199 0.778916 H\n0.505990 0.978248 0.323352 H\n0.767600 0.830896 0.598027 H\n0.298010 0.954192 0.388800 H\n0.994799 0.738205 0.782778 H\n0.644117 0.747958 0.778502 H\n0.819399 0.946425 0.472080 H\n0.211396 0.123158 0.167988 H\n0.571495 0.899157 0.580334 H\n0.342808 0.895493 0.577879 H\n0.159491 0.852711 0.710828 H\n0.466919 0.205914 0.099438 H\n0.533081 0.794086 0.900562 H\n0.840509 0.147289 0.289172 H\n0.657192 0.104507 0.422121 H\n0.428505 0.100843 0.419666 H\n0.788604 0.876842 0.832012 H\n0.180601 0.053575 0.527920 H\n0.355883 0.252042 0.221498 H\n0.005201 0.261795 0.217222 H\n0.701990 0.045808 0.611200 H\n0.232400 0.169104 0.401973 H\n0.494010 0.021752 0.676648 H\n0.131050 0.291801 0.221084 H\n0.994010 0.978248 0.823352 H\n0.201990 0.954192 0.888800 H\n0.506210 0.188659 0.481810 H\n0.680601 0.946425 0.972080 H\n0.288604 0.123158 0.667988 H\n0.385360 0.246596 0.457692 H\n0.149682 0.246891 0.466658 H\n0.593009 0.476403 0.059868 H\n0.853231 0.246660 0.468797 H\n0.384092 0.444084 0.143209 H\n0.049269 0.364965 0.289035 H\n0.315106 0.397580 0.261394 H\n0.033081 0.205914 0.599438 H\n0.711263 0.411545 0.258605 H\n0.659491 0.147289 0.789172 H\n0.144117 0.252042 0.721498 H\n0.494799 0.261795 0.717222 H\n0.211263 0.588455 0.241395 H\n0.815106 0.602420 0.238606 H\n0.549269 0.635035 0.210965 H\n0.884092 0.555916 0.356791 H\n0.353231 0.753340 0.031203 H\n0.093009 0.523597 0.440132 H\n0.649682 0.753109 0.033342 H\n0.885360 0.753404 0.042308 H\n0.006210 0.811341 0.018190 H\n0.631050 0.708199 0.278916 H\n0.732400 0.830896 0.098027 H\n0.928505 0.899157 0.080334 H\n0.157192 0.895493 0.077879 H\n0.331017 0.148801 0.952083 C\n0.435849 0.273213 0.765454 C\n0.054136 0.204102 0.928014 C\n0.127861 0.359477 0.723930 C\n0.627861 0.640523 0.776070 C\n0.554136 0.795898 0.571986 C\n0.935849 0.726787 0.734546 C\n0.831017 0.851199 0.547917 C\n0.168983 0.148801 0.452083 C\n0.064151 0.273213 0.265454 C\n0.445864 0.204102 0.428014 C\n0.372139 0.359477 0.223930 C\n0.872139 0.640523 0.276070 C\n0.945864 0.795898 0.071986 C\n0.564151 0.726787 0.234546 C\n0.668983 0.851199 0.047917 C\n0.021001 0.344647 0.800054 S\n0.571127 0.894737 0.115048 S\n0.521001 0.655353 0.699946 S\n0.928873 0.894737 0.615048 S\n0.071127 0.105263 0.384952 S\n0.478999 0.344647 0.300054 S\n0.428873 0.105263 0.884952 S\n0.978999 0.655353 0.199946 S\n0.349652 0.557609 0.477326 I\n0.150348 0.557609 0.977326 I\n0.849652 0.442391 0.022674 I\n0.650348 0.442391 0.522674 I\n","nsites":160,"nelements":5,"elements":["B","H","C","S","I"],"chemical_system":"B-C-H-I-S","density":1.4881142467214188,"density_atomic":0.0919198436213007,"volume":1740.6469995660761,"volume_molar":6.551513278036606,"formula_full":"B48 H84 C16 S8 I4","formula_reduced":"B12H21C4S2I","formula_anonymous":"AB2C4D12E21","energy":-830.90657831,"energy_per_atom":-5.1931661144375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-825.36657831,"band_gap":4.1333,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:37:17.463000Z","spacegroup":14},{"id":"mp-645340","created_at":"2022-09-04T14:41:19.348836Z","structure_string":"Nd16 B48 O96\n1.0\n7.547886 0.000000 0.000000\n0.000000 12.566181 0.000000\n0.000000 0.000000 16.348309\nNd B O\n16 48 96\ndirect\n0.750000 0.069734 0.829631 Nd\n0.250000 0.223177 0.373914 Nd\n0.750000 0.413936 0.952753 Nd\n0.750000 0.776823 0.626086 Nd\n0.250000 0.913936 0.547247 Nd\n0.250000 0.930266 0.170369 Nd\n0.750000 0.004960 0.120364 Nd\n0.250000 0.276823 0.873914 Nd\n0.250000 0.995040 0.879636 Nd\n0.750000 0.495040 0.620364 Nd\n0.750000 0.086064 0.452753 Nd\n0.750000 0.723177 0.126086 Nd\n0.250000 0.504960 0.379636 Nd\n0.250000 0.569734 0.670369 Nd\n0.750000 0.430266 0.329631 Nd\n0.250000 0.586064 0.047247 Nd\n0.426824 0.344452 0.059524 B\n0.937847 0.180678 0.972025 B\n0.577731 0.645760 0.389149 B\n0.428936 0.187225 0.717008 B\n0.426824 0.155548 0.559524 B\n0.437847 0.680678 0.527975 B\n0.062153 0.819322 0.027975 B\n0.062153 0.680678 0.527975 B\n0.573176 0.844452 0.440476 B\n0.425658 0.518885 0.844756 B\n0.574342 0.481115 0.155244 B\n0.073176 0.344452 0.059524 B\n0.562153 0.319322 0.472025 B\n0.931555 0.370006 0.756580 B\n0.928936 0.812775 0.282992 B\n0.071064 0.312775 0.217008 B\n0.073176 0.155548 0.559524 B\n0.422269 0.354240 0.610851 B\n0.428936 0.312775 0.217008 B\n0.068445 0.870006 0.743420 B\n0.077731 0.145760 0.110851 B\n0.568445 0.129994 0.256580 B\n0.562153 0.180678 0.972025 B\n0.431555 0.629994 0.243420 B\n0.573176 0.655548 0.940476 B\n0.926824 0.655548 0.940476 B\n0.437847 0.819322 0.027975 B\n0.068445 0.629994 0.243420 B\n0.577731 0.854240 0.889149 B\n0.928936 0.687225 0.782992 B\n0.425658 0.981115 0.344756 B\n0.937847 0.319322 0.472025 B\n0.422269 0.145760 0.110851 B\n0.925658 0.018885 0.655244 B\n0.926824 0.844452 0.440476 B\n0.571064 0.812775 0.282992 B\n0.925658 0.481115 0.155244 B\n0.077731 0.354240 0.610851 B\n0.074342 0.518885 0.844756 B\n0.922269 0.854240 0.889149 B\n0.071064 0.187225 0.717008 B\n0.568445 0.370006 0.756580 B\n0.574342 0.018885 0.655244 B\n0.922269 0.645760 0.389149 B\n0.074342 0.981115 0.344756 B\n0.571064 0.687225 0.782992 B\n0.931555 0.129994 0.256580 B\n0.431555 0.870006 0.743420 B\n0.057675 0.567558 0.166830 O\n0.572626 0.734084 0.869994 O\n0.750000 0.849576 0.255217 O\n0.555806 0.100583 0.718309 O\n0.484877 0.291807 0.983071 O\n0.250000 0.698185 0.559188 O\n0.250000 0.863859 0.774161 O\n0.572626 0.765916 0.369994 O\n0.012841 0.268236 0.774698 O\n0.450677 0.566399 0.926826 O\n0.512841 0.768236 0.725302 O\n0.060749 0.874997 0.949809 O\n0.750000 0.967372 0.661506 O\n0.557675 0.067558 0.333170 O\n0.987159 0.768236 0.725302 O\n0.034970 0.081518 0.185087 O\n0.750000 0.363859 0.725839 O\n0.939251 0.125003 0.050191 O\n0.465030 0.081518 0.185087 O\n0.555806 0.399417 0.218309 O\n0.439251 0.625003 0.449809 O\n0.750000 0.610730 0.420073 O\n0.534970 0.581518 0.314913 O\n0.012841 0.231764 0.274698 O\n0.750000 0.532628 0.161506 O\n0.463628 0.128042 0.907227 O\n0.944194 0.399417 0.218309 O\n0.015123 0.208193 0.483071 O\n0.984877 0.708193 0.016929 O\n0.072626 0.234084 0.630006 O\n0.250000 0.032628 0.338494 O\n0.427374 0.234084 0.630006 O\n0.987159 0.731764 0.225302 O\n0.444194 0.600583 0.781691 O\n0.250000 0.389270 0.579927 O\n0.549323 0.066399 0.573174 O\n0.963628 0.871958 0.092773 O\n0.560749 0.374997 0.550191 O\n0.250000 0.636141 0.274161 O\n0.465030 0.418482 0.685087 O\n0.427374 0.265916 0.130006 O\n0.549323 0.433601 0.073174 O\n0.250000 0.108789 0.547148 O\n0.512841 0.731764 0.225302 O\n0.036372 0.128042 0.907227 O\n0.557675 0.432442 0.833170 O\n0.049323 0.933601 0.426826 O\n0.049323 0.566399 0.926826 O\n0.944194 0.100583 0.718309 O\n0.536372 0.628042 0.592773 O\n0.750000 0.650424 0.755217 O\n0.055806 0.600583 0.781691 O\n0.965030 0.918482 0.814913 O\n0.536372 0.871958 0.092773 O\n0.250000 0.801815 0.059188 O\n0.939251 0.374997 0.550191 O\n0.963628 0.628042 0.592773 O\n0.250000 0.349576 0.244783 O\n0.055806 0.899417 0.281691 O\n0.487159 0.268236 0.774698 O\n0.950677 0.066399 0.573174 O\n0.250000 0.110730 0.079927 O\n0.965030 0.581518 0.314913 O\n0.250000 0.467372 0.838494 O\n0.072626 0.265916 0.130006 O\n0.750000 0.889270 0.920073 O\n0.515123 0.708193 0.016929 O\n0.015123 0.291807 0.983071 O\n0.750000 0.198185 0.940812 O\n0.250000 0.150424 0.744783 O\n0.057675 0.932442 0.666830 O\n0.942325 0.432442 0.833170 O\n0.060749 0.625003 0.449809 O\n0.750000 0.301815 0.440812 O\n0.942325 0.067558 0.333170 O\n0.484877 0.208193 0.483071 O\n0.442325 0.932442 0.666830 O\n0.984877 0.791807 0.516929 O\n0.515123 0.791807 0.516929 O\n0.750000 0.608789 0.952852 O\n0.439251 0.874997 0.949809 O\n0.927374 0.765916 0.369994 O\n0.444194 0.899417 0.281691 O\n0.034970 0.418482 0.685087 O\n0.036372 0.371958 0.407227 O\n0.534970 0.918482 0.814913 O\n0.450677 0.933601 0.426826 O\n0.750000 0.891211 0.452852 O\n0.560749 0.125003 0.050191 O\n0.927374 0.734084 0.869994 O\n0.750000 0.136141 0.225839 O\n0.442325 0.567558 0.166830 O\n0.250000 0.391211 0.047148 O\n0.950677 0.433601 0.073174 O\n0.487159 0.231764 0.274698 O\n0.463628 0.371958 0.407227 O\n","nsites":160,"nelements":3,"elements":["Nd","B","O"],"chemical_system":"B-Nd-O","density":4.672046830881717,"density_atomic":0.10318545935732433,"volume":1550.6060737291552,"volume_molar":5.836230024567444,"formula_full":"Nd16 B48 O96","formula_reduced":"Nd(BO2)3","formula_anonymous":"AB3C6","energy":-1379.94853347,"energy_per_atom":-8.6246783341875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1313.99653347,"band_gap":5.042,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:35:15.714000Z","spacegroup":62},{"id":"mp-1195883","created_at":"2022-09-04T14:47:40.425057Z","structure_string":"Rb16 Mn8 Si40 O96\n1.0\n-13.627353 0.000000 0.000000\n0.000000 0.000000 -13.861931\n0.000000 -13.980793 0.000000\nRb Mn Si O\n16 8 40 96\ndirect\n0.372054 0.651629 0.861539 Rb\n0.872054 0.348371 0.638461 Rb\n0.627946 0.848371 0.361539 Rb\n0.127946 0.151629 0.138461 Rb\n0.627946 0.348371 0.138461 Rb\n0.127946 0.651629 0.361539 Rb\n0.372054 0.151629 0.638461 Rb\n0.872054 0.848371 0.861539 Rb\n0.118059 0.893871 0.602897 Rb\n0.618059 0.106129 0.897103 Rb\n0.881941 0.606129 0.102897 Rb\n0.381941 0.393871 0.397103 Rb\n0.881941 0.106129 0.397103 Rb\n0.381941 0.893871 0.102897 Rb\n0.118059 0.393871 0.897103 Rb\n0.618059 0.606129 0.602897 Rb\n0.126467 0.440675 0.167979 Mn\n0.626467 0.559325 0.332021 Mn\n0.873533 0.059325 0.667979 Mn\n0.373533 0.940675 0.832021 Mn\n0.873533 0.559325 0.832021 Mn\n0.373533 0.440675 0.667979 Mn\n0.126467 0.940675 0.332021 Mn\n0.626467 0.059325 0.167979 Mn\n0.373473 0.103173 0.333073 Si\n0.873473 0.896827 0.166927 Si\n0.626527 0.396827 0.833073 Si\n0.126527 0.603173 0.666927 Si\n0.626527 0.896827 0.666927 Si\n0.126527 0.103173 0.833073 Si\n0.373473 0.603173 0.166927 Si\n0.873473 0.396827 0.333073 Si\n0.909568 0.132095 0.885806 Si\n0.409568 0.867905 0.614194 Si\n0.090432 0.367905 0.385806 Si\n0.590432 0.632095 0.114194 Si\n0.090432 0.867905 0.114194 Si\n0.590432 0.132095 0.385806 Si\n0.909568 0.632095 0.614194 Si\n0.409568 0.367905 0.885806 Si\n0.850500 0.605685 0.404268 Si\n0.350500 0.394315 0.095732 Si\n0.149500 0.894315 0.904268 Si\n0.649500 0.105685 0.595732 Si\n0.149500 0.394315 0.595732 Si\n0.649500 0.605685 0.904268 Si\n0.850500 0.105685 0.095732 Si\n0.350500 0.894315 0.404268 Si\n0.595264 0.316652 0.635067 Si\n0.095264 0.683348 0.864933 Si\n0.404736 0.183348 0.135067 Si\n0.904736 0.816652 0.364933 Si\n0.404736 0.683348 0.364933 Si\n0.904736 0.316652 0.135067 Si\n0.595264 0.816652 0.864933 Si\n0.095264 0.183348 0.635067 Si\n0.671547 0.843034 0.075826 Si\n0.171547 0.156966 0.424174 Si\n0.328453 0.656966 0.575826 Si\n0.828453 0.343034 0.924174 Si\n0.328453 0.156966 0.924174 Si\n0.828453 0.843034 0.575826 Si\n0.671547 0.343034 0.424174 Si\n0.171547 0.656966 0.075826 Si\n0.025569 0.660265 0.639013 O\n0.525569 0.339735 0.860987 O\n0.974431 0.839735 0.139013 O\n0.474431 0.160265 0.360987 O\n0.974431 0.339735 0.360987 O\n0.474431 0.660265 0.139013 O\n0.025569 0.160265 0.860987 O\n0.525569 0.839735 0.639013 O\n0.413789 0.907580 0.503450 O\n0.913789 0.092420 0.996550 O\n0.586211 0.592420 0.003450 O\n0.086211 0.407580 0.496550 O\n0.586211 0.092420 0.496550 O\n0.086211 0.907580 0.003450 O\n0.413789 0.407580 0.996550 O\n0.913789 0.592420 0.503450 O\n0.115110 0.986221 0.835499 O\n0.615110 0.013779 0.664501 O\n0.884890 0.513779 0.335499 O\n0.384890 0.486221 0.164501 O\n0.884890 0.013779 0.164501 O\n0.384890 0.986221 0.335499 O\n0.115110 0.486221 0.664501 O\n0.615110 0.513779 0.835499 O\n0.765287 0.113276 0.579907 O\n0.265287 0.886724 0.920093 O\n0.234713 0.386724 0.079907 O\n0.734713 0.613276 0.420093 O\n0.234713 0.886724 0.420093 O\n0.734713 0.113276 0.079907 O\n0.765287 0.613276 0.920093 O\n0.265287 0.386724 0.579907 O\n0.841650 0.866871 0.275903 O\n0.341650 0.133129 0.224097 O\n0.158350 0.633129 0.775903 O\n0.658350 0.366871 0.724097 O\n0.158350 0.133129 0.724097 O\n0.658350 0.866871 0.775903 O\n0.841650 0.366871 0.224097 O\n0.341650 0.633129 0.275903 O\n0.152824 0.266668 0.384208 O\n0.652824 0.733332 0.115792 O\n0.847176 0.233332 0.884208 O\n0.347176 0.766668 0.615792 O\n0.847176 0.733332 0.615792 O\n0.347176 0.266668 0.884208 O\n0.152824 0.766668 0.115792 O\n0.652824 0.233332 0.384208 O\n0.515487 0.148488 0.125972 O\n0.015487 0.851512 0.374028 O\n0.484513 0.351512 0.625973 O\n0.984513 0.648488 0.874027 O\n0.484513 0.851512 0.874027 O\n0.984513 0.148488 0.625973 O\n0.515487 0.648488 0.374028 O\n0.015487 0.351512 0.125972 O\n0.837190 0.345721 0.041743 O\n0.337190 0.654279 0.458257 O\n0.162810 0.154279 0.541743 O\n0.662810 0.845721 0.958257 O\n0.162810 0.654279 0.958257 O\n0.662810 0.345721 0.541743 O\n0.837190 0.845721 0.458257 O\n0.337190 0.154279 0.041743 O\n0.602245 0.418096 0.370229 O\n0.102245 0.581904 0.129771 O\n0.397755 0.081904 0.870229 O\n0.897755 0.918096 0.629771 O\n0.397755 0.581904 0.629771 O\n0.897755 0.418096 0.870229 O\n0.602245 0.918096 0.129771 O\n0.102245 0.081904 0.370229 O\n0.291215 0.639226 0.090291 O\n0.791215 0.360774 0.409709 O\n0.708785 0.860774 0.590291 O\n0.208785 0.139226 0.909709 O\n0.708785 0.360774 0.909709 O\n0.208785 0.639226 0.590291 O\n0.291215 0.139226 0.409709 O\n0.791215 0.860774 0.090291 O\n0.362203 0.444561 0.814272 O\n0.862203 0.555439 0.685728 O\n0.637797 0.055439 0.314272 O\n0.137797 0.944561 0.185728 O\n0.637797 0.555439 0.185728 O\n0.137797 0.444561 0.314272 O\n0.362203 0.944561 0.685728 O\n0.862203 0.055439 0.814272 O\n0.601655 0.698960 0.846809 O\n0.101655 0.301040 0.653191 O\n0.398345 0.801040 0.346809 O\n0.898345 0.198960 0.153191 O\n0.398345 0.301040 0.153191 O\n0.898345 0.698960 0.346809 O\n0.601655 0.198960 0.653191 O\n0.101655 0.801040 0.846809 O\n","nsites":160,"nelements":4,"elements":["Rb","Mn","Si","O"],"chemical_system":"Mn-O-Rb-Si","density":2.808244764642186,"density_atomic":0.06058330174815928,"volume":2640.991748272639,"volume_molar":9.9402650338102,"formula_full":"Rb16 Mn8 Si40 O96","formula_reduced":"Rb2MnSi5O12","formula_anonymous":"AB2C5D12","energy":-1263.29743287,"energy_per_atom":-7.8956089554375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1184.00143287,"band_gap":3.1643,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":39.9999983,"is_theoretical":false,"updated_at":"2021-11-28T01:38:15.105000Z","spacegroup":61},{"id":"mp-707833","created_at":"2022-09-04T14:47:11.626192Z","structure_string":"H4 Ru24 C64 N4 O64\n1.0\n10.355049 0.000000 0.000000\n0.000000 15.484178 0.000000\n0.000000 2.418189 16.272299\nH Ru C N O\n4 24 64 4 64\ndirect\n0.300861 0.221285 0.640392 H\n0.199139 0.721285 0.140392 H\n0.699139 0.778715 0.359608 H\n0.800861 0.278715 0.859608 H\n0.300976 0.136844 0.574305 Ru\n0.199024 0.636844 0.074305 Ru\n0.699024 0.863156 0.425695 Ru\n0.800976 0.363156 0.925695 Ru\n0.473390 0.286104 0.505849 Ru\n0.026610 0.786104 0.005849 Ru\n0.526610 0.713896 0.494151 Ru\n0.973390 0.213896 0.994151 Ru\n0.228927 0.321084 0.588220 Ru\n0.271073 0.821084 0.088220 Ru\n0.771073 0.678916 0.411780 Ru\n0.728927 0.178916 0.911780 Ru\n0.330498 0.189200 0.389759 Ru\n0.169502 0.689200 0.889759 Ru\n0.669502 0.810800 0.610241 Ru\n0.830498 0.310800 0.110241 Ru\n0.088613 0.220661 0.479022 Ru\n0.411387 0.720661 0.979022 Ru\n0.911387 0.779339 0.520978 Ru\n0.588613 0.279339 0.020978 Ru\n0.271869 0.364368 0.405499 Ru\n0.228131 0.864368 0.905499 Ru\n0.728131 0.635632 0.594501 Ru\n0.771869 0.135632 0.094501 Ru\n0.282311 0.251226 0.489538 C\n0.217689 0.751226 0.989538 C\n0.717689 0.748774 0.510462 C\n0.782311 0.248774 0.010462 C\n0.191615 0.069886 0.656846 C\n0.308385 0.569886 0.156846 C\n0.808385 0.930114 0.343154 C\n0.691615 0.430114 0.843154 C\n0.315750 0.038432 0.514379 C\n0.184250 0.538432 0.014379 C\n0.684250 0.961568 0.485621 C\n0.815750 0.461568 0.985621 C\n0.465769 0.113184 0.627339 C\n0.034231 0.613184 0.127339 C\n0.534231 0.886816 0.372661 C\n0.965769 0.386816 0.872661 C\n0.624273 0.249789 0.456969 C\n0.875727 0.749789 0.956969 C\n0.375727 0.750211 0.543031 C\n0.124273 0.250211 0.043031 C\n0.580307 0.324033 0.587452 C\n0.919693 0.824033 0.087452 C\n0.419693 0.675967 0.412548 C\n0.080307 0.175967 0.912548 C\n0.460627 0.402620 0.430054 C\n0.039373 0.902620 0.930054 C\n0.539373 0.597380 0.569946 C\n0.960627 0.097380 0.069946 C\n0.077759 0.309309 0.657205 C\n0.422241 0.809309 0.157205 C\n0.922241 0.690691 0.342795 C\n0.577759 0.190691 0.842795 C\n0.182262 0.439135 0.542130 C\n0.317738 0.939135 0.042130 C\n0.817738 0.560865 0.457870 C\n0.682262 0.060865 0.957870 C\n0.334739 0.364535 0.670133 C\n0.165261 0.864535 0.170133 C\n0.665261 0.635465 0.329867 C\n0.834739 0.135465 0.829867 C\n0.241473 0.131158 0.313180 C\n0.258527 0.631158 0.813180 C\n0.758527 0.868842 0.686820 C\n0.741473 0.368842 0.186820 C\n0.482923 0.142717 0.350781 C\n0.017077 0.642717 0.850781 C\n0.517077 0.857283 0.649219 C\n0.982923 0.357283 0.149219 C\n0.336666 0.303250 0.309103 C\n0.163334 0.803250 0.809103 C\n0.663334 0.696750 0.690897 C\n0.836666 0.196750 0.190897 C\n0.036911 0.120024 0.434229 C\n0.463089 0.620024 0.934229 C\n0.963089 0.879976 0.565771 C\n0.536911 0.379976 0.065771 C\n0.949362 0.198250 0.555371 C\n0.550638 0.698250 0.055371 C\n0.050638 0.801750 0.444629 C\n0.449362 0.301750 0.944629 C\n0.997849 0.304453 0.402172 C\n0.502151 0.804453 0.902172 C\n0.002151 0.695547 0.597828 C\n0.497849 0.195547 0.097828 C\n0.198598 0.459959 0.350190 N\n0.301402 0.959959 0.850190 N\n0.801402 0.540041 0.649810 N\n0.698598 0.040041 0.149810 N\n0.127550 0.032070 0.707410 O\n0.372450 0.532070 0.207410 O\n0.872450 0.967930 0.292590 O\n0.627550 0.467930 0.792590 O\n0.325644 0.970679 0.492102 O\n0.174356 0.470679 0.992102 O\n0.674356 0.029321 0.507898 O\n0.825644 0.529321 0.007898 O\n0.558978 0.091351 0.663648 O\n0.941022 0.591351 0.163648 O\n0.441022 0.908649 0.336352 O\n0.058978 0.408649 0.836352 O\n0.719793 0.230021 0.427336 O\n0.780207 0.730021 0.927336 O\n0.280207 0.769979 0.572664 O\n0.219793 0.269979 0.072664 O\n0.648082 0.345512 0.637060 O\n0.851918 0.845512 0.137060 O\n0.351918 0.654488 0.362940 O\n0.148082 0.154488 0.862940 O\n0.524520 0.465140 0.408561 O\n0.975480 0.965140 0.908561 O\n0.475480 0.534860 0.591439 O\n0.024520 0.034860 0.091439 O\n0.990002 0.304486 0.701203 O\n0.509998 0.804486 0.201203 O\n0.009998 0.695514 0.298797 O\n0.490002 0.195514 0.798797 O\n0.150882 0.512033 0.528187 O\n0.349118 0.012033 0.028187 O\n0.849118 0.487967 0.471813 O\n0.650882 0.987967 0.971813 O\n0.390955 0.388506 0.723131 O\n0.109045 0.888506 0.223131 O\n0.609045 0.611494 0.276869 O\n0.890955 0.111494 0.776869 O\n0.188134 0.098596 0.263608 O\n0.311866 0.598596 0.763608 O\n0.811866 0.901404 0.736392 O\n0.688134 0.401404 0.236392 O\n0.574012 0.112341 0.324646 O\n0.925988 0.612341 0.824646 O\n0.425988 0.887659 0.675354 O\n0.074012 0.387659 0.175354 O\n0.363709 0.326390 0.239436 O\n0.136291 0.826390 0.739436 O\n0.636291 0.673610 0.760564 O\n0.863709 0.173610 0.260564 O\n0.998168 0.056427 0.413385 O\n0.501832 0.556427 0.913385 O\n0.001832 0.943573 0.586615 O\n0.498168 0.443573 0.086615 O\n0.861233 0.181021 0.598097 O\n0.638767 0.681021 0.098097 O\n0.138767 0.818979 0.401903 O\n0.361233 0.318979 0.901903 O\n0.933158 0.348851 0.355872 O\n0.566842 0.848851 0.855872 O\n0.066842 0.651149 0.644128 O\n0.433158 0.151149 0.144128 O\n0.128949 0.516784 0.322408 O\n0.371051 0.016784 0.822408 O\n0.871051 0.483216 0.677592 O\n0.628949 0.983216 0.177592 O\n","nsites":160,"nelements":5,"elements":["H","Ru","C","N","O"],"chemical_system":"C-H-N-O-Ru","density":2.722950379080998,"density_atomic":0.061324039325298785,"volume":2609.0910148835087,"volume_molar":9.82019584204984,"formula_full":"H4 Ru24 C64 N4 O64","formula_reduced":"HRu6C16NO16","formula_anonymous":"ABC6D16E16","energy":-1311.11190604,"energy_per_atom":-8.19444941275,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1265.69990604,"band_gap":2.0175,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0040939,"is_theoretical":false,"updated_at":"2021-11-28T01:38:01.924000Z","spacegroup":14},{"id":"mp-1199287","created_at":"2022-09-04T14:47:39.014638Z","structure_string":"B36 H100 C16 N4 Cl4\n1.0\n10.518028 0.000000 0.000000\n0.000000 11.384223 0.000000\n-1.429801 0.000000 14.994196\nB H C N Cl\n36 100 16 4 4\ndirect\n0.370987 0.282644 0.504234 B\n0.629013 0.782644 0.995766 B\n0.629013 0.717356 0.495766 B\n0.370987 0.217356 0.004234 B\n0.275327 0.284467 0.595530 B\n0.724673 0.784467 0.904470 B\n0.724673 0.715533 0.404470 B\n0.275327 0.215533 0.095530 B\n0.316120 0.148019 0.549403 B\n0.683880 0.648019 0.950597 B\n0.683880 0.851981 0.450597 B\n0.316120 0.351981 0.049403 B\n0.280171 0.320824 0.408666 B\n0.719829 0.820824 0.091334 B\n0.719829 0.679176 0.591334 B\n0.280171 0.179176 0.908666 B\n0.305704 0.168797 0.433992 B\n0.694296 0.668797 0.066008 B\n0.694296 0.831203 0.566008 B\n0.305704 0.331203 0.933992 B\n0.182408 0.075701 0.494951 B\n0.817592 0.575701 0.005049 B\n0.817592 0.924299 0.505049 B\n0.182408 0.424299 0.994951 B\n0.168169 0.168258 0.596946 B\n0.831831 0.668258 0.903054 B\n0.831831 0.831742 0.403054 B\n0.168169 0.331742 0.096946 B\n0.116805 0.323004 0.576629 B\n0.883195 0.823004 0.923371 B\n0.883195 0.676996 0.423371 B\n0.116805 0.176996 0.076629 B\n0.246590 0.389334 0.511877 B\n0.753410 0.889334 0.988123 B\n0.753410 0.610666 0.488123 B\n0.246590 0.110666 0.011877 B\n0.801896 0.095376 0.694778 H\n0.198104 0.595376 0.805222 H\n0.198104 0.904624 0.305222 H\n0.801896 0.404624 0.194778 H\n0.684277 0.179232 0.627603 H\n0.315723 0.679232 0.872397 H\n0.315723 0.820768 0.372397 H\n0.684277 0.320768 0.127603 H\n0.841620 0.239302 0.655635 H\n0.158380 0.739302 0.844365 H\n0.158380 0.760698 0.344365 H\n0.841620 0.260698 0.155635 H\n0.638503 0.398002 0.798769 H\n0.361497 0.898002 0.701231 H\n0.361497 0.601998 0.201231 H\n0.638503 0.101998 0.298769 H\n0.753522 0.411620 0.718497 H\n0.246478 0.911620 0.781503 H\n0.246478 0.588380 0.281503 H\n0.753522 0.088380 0.218497 H\n0.597079 0.354010 0.684741 H\n0.402921 0.854010 0.815259 H\n0.402921 0.645990 0.315259 H\n0.597079 0.145990 0.184741 H\n0.863621 0.152390 0.846543 H\n0.136379 0.652390 0.653457 H\n0.136379 0.847610 0.153457 H\n0.863621 0.347610 0.346543 H\n0.905130 0.296947 0.809563 H\n0.094870 0.796947 0.690437 H\n0.094870 0.703053 0.190437 H\n0.905130 0.203053 0.309563 H\n0.794479 0.281002 0.892641 H\n0.205521 0.781002 0.607359 H\n0.205521 0.718998 0.107359 H\n0.794479 0.218998 0.392641 H\n0.651578 0.075890 0.805326 H\n0.348422 0.575890 0.694674 H\n0.348422 0.924110 0.194674 H\n0.651578 0.424110 0.305326 H\n0.580798 0.204018 0.850283 H\n0.419202 0.704018 0.649717 H\n0.419202 0.795982 0.149717 H\n0.580798 0.295982 0.350283 H\n0.537368 0.162314 0.736442 H\n0.462632 0.662314 0.763558 H\n0.462632 0.837686 0.263558 H\n0.537368 0.337686 0.236442 H\n0.482531 0.305242 0.516078 H\n0.517469 0.805242 0.983922 H\n0.517469 0.694758 0.483922 H\n0.482531 0.194758 0.016078 H\n0.322922 0.316107 0.666943 H\n0.677078 0.816107 0.833057 H\n0.677078 0.683893 0.333057 H\n0.322922 0.183893 0.166943 H\n0.397858 0.085409 0.584198 H\n0.602142 0.585409 0.915802 H\n0.602142 0.914591 0.415802 H\n0.397858 0.414591 0.084198 H\n0.315112 0.370593 0.345606 H\n0.684888 0.870593 0.154394 H\n0.684888 0.629407 0.654394 H\n0.315112 0.129407 0.845606 H\n0.361086 0.112867 0.382642 H\n0.638914 0.612867 0.117358 H\n0.638914 0.887133 0.617358 H\n0.361086 0.387133 0.882642 H\n0.214642 0.229169 0.379839 H\n0.785358 0.729169 0.120161 H\n0.785358 0.770831 0.620161 H\n0.214642 0.270831 0.879839 H\n0.176209 0.374373 0.434116 H\n0.823791 0.874373 0.065884 H\n0.823791 0.625627 0.565884 H\n0.176209 0.125627 0.934116 H\n0.192060 0.972365 0.511510 H\n0.807940 0.472365 0.988490 H\n0.807940 0.027635 0.488490 H\n0.192060 0.527635 0.011510 H\n0.118145 0.090710 0.424455 H\n0.881855 0.590710 0.075545 H\n0.881855 0.909290 0.575545 H\n0.118145 0.409290 0.924455 H\n0.155622 0.118469 0.665600 H\n0.844378 0.618469 0.834400 H\n0.844378 0.881531 0.334400 H\n0.155622 0.381531 0.165600 H\n0.084518 0.128831 0.534666 H\n0.915482 0.628831 0.965334 H\n0.915482 0.871169 0.465334 H\n0.084518 0.371169 0.034666 H\n0.032355 0.316944 0.517406 H\n0.967645 0.816944 0.982594 H\n0.967645 0.683056 0.482594 H\n0.032355 0.183056 0.017406 H\n0.271731 0.491702 0.518270 H\n0.728269 0.991702 0.981730 H\n0.728269 0.508298 0.481730 H\n0.271731 0.008298 0.018270 H\n0.765893 0.183802 0.678209 C\n0.234107 0.683802 0.821791 C\n0.234107 0.816198 0.321791 C\n0.765893 0.316198 0.178209 C\n0.673887 0.359784 0.739352 C\n0.326113 0.859784 0.760648 C\n0.326113 0.640216 0.260648 C\n0.673887 0.140216 0.239352 C\n0.829345 0.242357 0.833058 C\n0.170655 0.742357 0.666942 C\n0.170655 0.757643 0.166942 C\n0.829345 0.257643 0.333058 C\n0.614620 0.164490 0.790664 C\n0.385380 0.664490 0.709336 C\n0.385380 0.835510 0.209336 C\n0.614620 0.335510 0.290664 C\n0.721035 0.237681 0.760641 N\n0.278965 0.737681 0.739359 N\n0.278965 0.762319 0.239359 N\n0.721035 0.262319 0.260641 N\n0.060743 0.410344 0.671302 Cl\n0.939257 0.910344 0.828698 Cl\n0.939257 0.589656 0.328698 Cl\n0.060743 0.089656 0.171302 Cl\n","nsites":160,"nelements":5,"elements":["B","H","C","N","Cl"],"chemical_system":"B-C-Cl-H-N","density":0.8138996638913728,"density_atomic":0.08911669713026113,"volume":1795.3986755829758,"volume_molar":6.75758971542391,"formula_full":"B36 H100 C16 N4 Cl4","formula_reduced":"B9H25C4NCl","formula_anonymous":"ABC4D9E25","energy":-795.10511103,"energy_per_atom":-4.9694069439375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-791.20511103,"band_gap":3.6529,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0943151,"is_theoretical":false,"updated_at":"2021-11-28T01:38:16.159000Z","spacegroup":14}]}